12k citations · 27.2k across the 56 of their papers we have counts for
5 papers · 2 filters
Restoring the density-gradient expansion for exchange in solids and surfaces
John P. Perdew, Adrienn Ruzsinszky, Gabor I. Csonka +5
Successful modern generalized gradient approximations (GGA's) are biased toward atomic energies. Restoration of the first-principles gradient expansion for exchange over a wide ran…
Exact-exchange energy density in the gauge of a semilocal density functional approximation
Jianmin Tao, Viktor N. Staroverov, Gustavo E. Scuseria +1
Exact-exchange energy density and energy density of a semilocal density functional approximation are two key ingredients for modeling the static correlation, a strongly nonlocal fu…
Edge Effects in Finite Elongated Graphene Nanoribbons
Oded Hod, Juan E. Peralta, Gustavo E. Scuseria
We analyze the relevance of finite-size effects to the electronic structure of long graphene nanoribbons using a divide and conquer density functional approach. We find that for hy…
Half-metallic graphene nanodots
Oded Hod, Veronica Barone, Gustavo E. Scuseria
A comprehensive first-principles theoretical study of the electronic properties and half-metallic nature of finite rectangular graphene nanoribbons is presented. We identify the bi…
Exchange and Correlation in Open Systems of Fluctuating Electron Number
John P. Perdew, Adrienn Ruzsinszky, Gábor I. Csonka +4
While the exact total energy of a separated open system varies linearly as a function of average electron number between adjacent integers, the energy predicted by semi-local densi…